data_DQO
# 
_chem_comp.id                                    DQO 
_chem_comp.name                                  1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERAZIN-1-YL-3,4-DIHYDROQUINAZOLIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 Cl2 F2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        489.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DQO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1M7Q 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
DQO C1   C1   C  0 1 Y N N 43.970 33.109 31.459 0.836  0.133  -0.800 C1   DQO 1  
DQO C2   C2   C  0 1 Y N N 43.159 31.913 31.316 -0.104 -0.010 -1.809 C2   DQO 2  
DQO C3   C3   C  0 1 Y N N 43.811 30.662 31.068 -1.432 -0.278 -1.478 C3   DQO 3  
DQO C4   C4   C  0 1 Y N N 45.226 30.579 30.953 -1.802 -0.392 -0.146 C4   DQO 4  
DQO C5   C5   C  0 1 Y N N 46.008 31.744 31.074 -0.856 -0.242 0.859  C5   DQO 5  
DQO C6   C6   C  0 1 Y N N 45.410 33.049 31.330 0.466  0.024  0.534  C6   DQO 6  
DQO N9   N9   N  0 1 N N N 45.942 29.564 30.757 -3.132 -0.661 0.185  N9   DQO 7  
DQO C10  C10  C  0 1 Y N N 41.658 31.916 31.424 0.300  0.113  -3.231 C10  DQO 8  
DQO N11  N11  N  0 1 N N N 46.196 34.293 31.476 1.428  0.178  1.535  N11  DQO 9  
DQO C12  C12  C  0 1 N N N 45.590 35.544 31.746 2.716  0.435  1.276  C12  DQO 10 
DQO N13  N13  N  0 1 N N N 44.262 35.589 31.868 3.201  0.568  0.028  N13  DQO 11 
DQO C14  C14  C  0 1 N N N 43.346 34.468 31.741 2.284  0.428  -1.116 C14  DQO 12 
DQO O18  O18  O  0 1 N N N 46.207 36.593 31.880 3.483  0.553  2.211  O18  DQO 13 
DQO C19  C19  C  0 1 Y N N 47.383 34.224 31.346 1.026  0.057  2.872  C19  DQO 14 
DQO C20  C20  C  0 1 Y N N 41.013 31.415 32.591 -0.275 1.092  -4.039 C20  DQO 15 
DQO C21  C21  C  0 1 Y N N 39.588 31.431 32.700 0.103  1.204  -5.361 C21  DQO 16 
DQO C22  C22  C  0 1 Y N N 38.812 31.960 31.622 1.056  0.346  -5.887 C22  DQO 17 
DQO C23  C23  C  0 1 Y N N 39.425 32.461 30.444 1.628  -0.631 -5.091 C23  DQO 18 
DQO C24  C24  C  0 1 Y N N 40.834 32.437 30.349 1.259  -0.748 -3.764 C24  DQO 19 
DQO C28  C28  C  0 1 Y N N 48.392 33.860 32.353 1.054  -1.182 3.499  C28  DQO 20 
DQO C29  C29  C  0 1 Y N N 49.775 33.830 32.028 0.657  -1.297 4.818  C29  DQO 21 
DQO C30  C30  C  0 1 Y N N 50.224 34.148 30.701 0.231  -0.180 5.514  C30  DQO 22 
DQO C31  C31  C  0 1 Y N N 49.297 34.498 29.672 0.202  1.055  4.893  C31  DQO 23 
DQO C32  C32  C  0 1 Y N N 47.902 34.541 29.959 0.604  1.178  3.576  C32  DQO 24 
DQO F36  F36  F  0 1 N N N 41.325 32.939 29.186 1.821  -1.699 -2.986 F36  DQO 25 
DQO F37  F37  F  0 1 N N N 37.481 31.989 31.725 1.424  0.461  -7.181 F37  DQO 26 
DQO CL38 CL38 CL 0 0 N N N 46.840 34.975 28.596 0.567  2.730  2.798  CL38 DQO 27 
DQO CL39 CL39 CL 0 0 N N N 47.963 33.437 33.981 1.587  -2.584 2.627  CL39 DQO 28 
DQO C40  C40  C  0 1 N N N 46.152 28.952 29.402 -3.870 -0.762 -1.079 C40  DQO 29 
DQO C41  C41  C  0 1 N N N 45.912 27.414 29.526 -5.362 -0.935 -0.791 C41  DQO 30 
DQO N42  N42  N  0 1 N N N 46.640 26.797 30.697 -5.871 0.253  -0.095 N42  DQO 31 
DQO C43  C43  C  0 1 N N N 46.332 27.428 32.011 -5.133 0.354  1.169  C43  DQO 32 
DQO C44  C44  C  0 1 N N N 46.597 28.955 31.986 -3.641 0.527  0.881  C44  DQO 33 
DQO HC3  HC3  H  0 1 N N N 43.211 29.743 30.963 -2.171 -0.395 -2.257 HC3  DQO 34 
DQO HC5  HC5  H  0 1 N N N 47.100 31.633 30.967 -1.149 -0.331 1.894  HC5  DQO 35 
DQO H13  H13  H  0 1 N N N 43.929 36.532 32.069 4.142  0.755  -0.115 H13  DQO 36 
DQO H141 1H14 H  0 0 N N N 42.703 34.404 32.650 2.325  1.352  -1.693 H141 DQO 37 
DQO H142 2H14 H  0 0 N N N 42.579 34.697 30.965 2.658  -0.376 -1.749 H142 DQO 38 
DQO H20  H20  H  0 1 N N N 41.622 31.011 33.417 -1.018 1.761  -3.631 H20  DQO 39 
DQO H21  H21  H  0 1 N N N 39.093 31.040 33.605 -0.342 1.963  -5.987 H21  DQO 40 
DQO H23  H23  H  0 1 N N N 38.817 32.862 29.616 2.371  -1.297 -5.505 H23  DQO 41 
DQO H29  H29  H  0 1 N N N 50.504 33.558 32.810 0.678  -2.260 5.306  H29  DQO 42 
DQO H30  H30  H  0 1 N N N 51.302 34.123 30.468 -0.078 -0.273 6.544  H30  DQO 43 
DQO H31  H31  H  0 1 N N N 49.658 34.735 28.657 -0.130 1.925  5.440  H31  DQO 44 
DQO H401 1H40 H  0 0 N N N 47.148 29.200 28.966 -3.716 0.144  -1.663 H401 DQO 45 
DQO H402 2H40 H  0 0 N N N 45.522 29.425 28.613 -3.508 -1.622 -1.642 H402 DQO 46 
DQO H411 1H41 H  0 0 N N N 46.172 26.892 28.576 -5.900 -1.063 -1.730 H411 DQO 47 
DQO H412 2H41 H  0 0 N N N 44.822 27.183 29.568 -5.511 -1.814 -0.165 H412 DQO 48 
DQO H421 1H42 H  0 0 N N N 47.646 26.794 30.530 -6.832 0.059  0.144  H421 DQO 49 
DQO H431 1H43 H  0 0 N N N 46.887 26.932 32.841 -5.495 1.214  1.732  H431 DQO 50 
DQO H432 2H43 H  0 0 N N N 45.291 27.201 32.338 -5.287 -0.552 1.753  H432 DQO 51 
DQO H441 1H44 H  0 0 N N N 46.271 29.455 32.928 -3.103 0.655  1.820  H441 DQO 52 
DQO H442 2H44 H  0 0 N N N 47.684 29.195 32.046 -3.491 1.406  0.255  H442 DQO 53 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
DQO C1  C2   DOUB Y N 1  
DQO C1  C6   SING Y N 2  
DQO C1  C14  SING N N 3  
DQO C2  C3   SING Y N 4  
DQO C2  C10  SING N N 5  
DQO C3  C4   DOUB Y N 6  
DQO C3  HC3  SING N N 7  
DQO C4  C5   SING Y N 8  
DQO C4  N9   SING N N 9  
DQO C5  C6   DOUB Y N 10 
DQO C5  HC5  SING N N 11 
DQO C6  N11  SING N N 12 
DQO N9  C40  SING N N 13 
DQO N9  C44  SING N N 14 
DQO C10 C20  DOUB Y N 15 
DQO C10 C24  SING Y N 16 
DQO N11 C12  SING N N 17 
DQO N11 C19  SING N N 18 
DQO C12 N13  SING N N 19 
DQO C12 O18  DOUB N N 20 
DQO N13 C14  SING N N 21 
DQO N13 H13  SING N N 22 
DQO C14 H141 SING N N 23 
DQO C14 H142 SING N N 24 
DQO C19 C28  DOUB Y N 25 
DQO C19 C32  SING Y N 26 
DQO C20 C21  SING Y N 27 
DQO C20 H20  SING N N 28 
DQO C21 C22  DOUB Y N 29 
DQO C21 H21  SING N N 30 
DQO C22 C23  SING Y N 31 
DQO C22 F37  SING N N 32 
DQO C23 C24  DOUB Y N 33 
DQO C23 H23  SING N N 34 
DQO C24 F36  SING N N 35 
DQO C28 C29  SING Y N 36 
DQO C28 CL39 SING N N 37 
DQO C29 C30  DOUB Y N 38 
DQO C29 H29  SING N N 39 
DQO C30 C31  SING Y N 40 
DQO C30 H30  SING N N 41 
DQO C31 C32  DOUB Y N 42 
DQO C31 H31  SING N N 43 
DQO C32 CL38 SING N N 44 
DQO C40 C41  SING N N 45 
DQO C40 H401 SING N N 46 
DQO C40 H402 SING N N 47 
DQO C41 N42  SING N N 48 
DQO C41 H411 SING N N 49 
DQO C41 H412 SING N N 50 
DQO N42 C43  SING N N 51 
DQO N42 H421 SING N N 52 
DQO C43 C44  SING N N 53 
DQO C43 H431 SING N N 54 
DQO C43 H432 SING N N 55 
DQO C44 H441 SING N N 56 
DQO C44 H442 SING N N 57 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
DQO SMILES           ACDLabs              10.04 Fc1ccc(c(F)c1)c2cc(cc3c2CNC(=O)N3c4c(Cl)cccc4Cl)N5CCNCC5                                                                                                                  
DQO InChI            InChI                1.02b InChI=1/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)/f/h30H 
DQO InChIKey         InChI                1.02b YAWZIQKDHQIHOS-SREBMQDQCG                                                                                                                                                 
DQO SMILES_CANONICAL CACTVS               3.341 Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5                                                                                                                
DQO SMILES           CACTVS               3.341 Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)NCc23)c4c(Cl)cccc4Cl)N5CCNCC5                                                                                                                
DQO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl                                                                                                                
DQO SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)Cl)N2c3cc(cc(c3CNC2=O)c4ccc(cc4F)F)N5CCNCC5)Cl                                                                                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
DQO "SYSTEMATIC NAME" ACDLabs              10.04 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2(1H)-one 
DQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperazin-1-yl-3,4-dihydroquinazolin-2-one     
# 
